- InChI
- InChI=1S/C21H30O4/c1-5-13-24-20(22)18-10-7-11-19(15-18)21(23)25-14-12-17(4)9-6-8-16(2)3/h7-8,10-11,15,17H,5-6,9,12-14H2,1-4H3
- InChI Key
- WBWMGSFDLSWXCI-UHFFFAOYSA-N
- Formula
- C21H30O4
- SMILES
-
CCCOC(=O)c1cccc(C(=O)OCCC(C)CC
C=C(C)C)c1 - Molecular Weight1
- 346.46
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -169.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -639.16 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 44.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.24 | kJ/mol | Joback Calculated Property |
| log10WS | -6.17 | Crippen Calculated Property | |
| logPoct/wat | 5.183 | Crippen Calculated Property | |
| McVol | 293.570 | ml/mol | McGowan Calculated Property |
| Pc | 1311.80 | kPa | Joback Calculated Property |
| Inp | 2492.00 | NIST | |
| Tboil | 867.72 | K | Joback Calculated Property |
| Tc | 1075.69 | K | Joback Calculated Property |
| Tfus | 475.65 | K | Joback Calculated Property |
| Vc | 1.127 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [910.41; 990.70] | J/mol×K | [867.72; 1075.69] | 
|
| Cp,gas | 910.41 | J/mol×K | 867.72 | Joback Calculated Property |
| Cp,gas | 926.54 | J/mol×K | 902.38 | Joback Calculated Property |
| Cp,gas | 941.51 | J/mol×K | 937.04 | Joback Calculated Property |
| Cp,gas | 955.37 | J/mol×K | 971.70 | Joback Calculated Property |
| Cp,gas | 968.17 | J/mol×K | 1006.36 | Joback Calculated Property |
| Cp,gas | 979.93 | J/mol×K | 1041.03 | Joback Calculated Property |
| Cp,gas | 990.70 | J/mol×K | 1075.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 3,7-dimethyloct-6-enyl propyl ester.
Sources
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